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AURORAFEINCHEMIE-ZINC00028233

 MMsINC code: MMs00445530
Type: Tautomer
Formula: C7H8N2O2S
SMILES:   s1ccnc1N/C(/O)=C/C(=O)C
InChI:   InChI=1/C7H8N2O2S/c1-5(10)4-6(11)9-7-8-2-3-12-7/h2-4,11H,1H3,(H,8,9)/b6-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.219 g/mol  logS: -1.22728  SlogP: 1.5434  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0718268  Sterimol/B1: 2.30606  Sterimol/B2: 2.77198  Sterimol/B3: 3.486
  Sterimol/B4: 3.52418  Sterimol/L: 12.528 
 
 Surface and Volume Properties
  Accessible surface: 366.852  Positive charged surface: 218.526  Negative charged surface: 148.326  Volume: 159.875
  Hydrophobic surface: 250.995  Hydrophilic surface: 115.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00445528
AURORAFEINCHEMIE-ZINC00028233